Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM042883: 11-nor-delta(9)-tetrahydrocannabinol-9-carboxylicacid
162389 -OEChem-10101914483D 53 55 0 1 0 0 0 0 0999 V2000 0.0890 -2.2132 0.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 2.4601 -0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 2.8194 0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1047 1.8431 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -1.3966 0.2017 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6748 -0.0660 -0.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1713 -2.5396 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -1.6882 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 1.0897 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 0.1355 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 -0.9369 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -2.8789 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -3.8252 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0552 0.7518 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 -0.4900 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 1.3838 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.7485 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.5024 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 1.5673 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 1.8396 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 0.6955 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 0.4352 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 0.5794 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 0.2883 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7803 0.3920 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -1.2536 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.1237 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -2.4859 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -2.0366 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 1.9721 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 1.3645 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -3.6548 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -3.2437 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -2.0202 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -3.6369 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -4.2443 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -4.5924 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -0.6827 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.5892 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 2.5375 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 1.7159 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 0.0397 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 1.1293 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -0.5759 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 3.2200 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 1.5950 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 -0.1115 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 3.5690 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 0.9938 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 -0.7187 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0094 -0.3261 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4388 0.1817 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 1.3968 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 2 45 1 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162389 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 10 11 7 2 4 8 6 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.36 10 -0.14 11 0.08 14 -0.12 15 -0.29 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 0.71 21 0.14 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 45 0.45 48 0.5 6 0.14 7 0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 3 7 12 13 hydrophobe 4 21 22 23 24 hydrophobe 6 1 5 6 7 10 11 rings 6 10 11 16 17 18 19 rings 6 5 6 8 9 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 00027A5500000001 > <PUBCHEM_MMFF94_ENERGY> 64.2605 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.92 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18120937467516118336 10165383 225 18410011001477134081 10382601 240 18118123568046580563 10411042 1 17905609161798831707 10493431 412 18409727340240321929 10670039 82 18410851062256094389 10674148 151 18334856122455139232 10835480 77 18130504232685801104 1100329 8 18337107963969010873 11036077 3 18409731742296924587 11524674 6 17346878966637596758 11578080 2 13612868127097554768 12011746 2 18410283744273174599 12236239 1 17676485064837997216 12390115 104 18342181046658556217 12643181 29 18412825794647276014 12788726 201 17774442672927635920 12838862 33 18264750126622502381 12954195 1 18271239525621653183 13140716 1 17904200687366130027 13914758 101 14979687559115881722 14294032 229 18114743712532954508 14790565 3 18336548218145360912 14856354 85 15936418857086859010 15042514 8 18121780805888382083 15183329 4 18343584015243208786 15230672 131 18409729518396149358 15475509 8 18336554837449392220 15849732 13 18113902658413054332 15927050 60 18410289203077537251 1601671 61 18408318865360090920 17093844 174 18342737464330658810 17492 89 17833831951562219810 18681886 176 18340479049687628081 20681677 155 18408881863085251242 20739085 24 18044660797853137201 21033648 29 17916851530241198353 21267235 1 18336266863738795619 21279426 13 18270404884516082982 21304303 282 16700922408825886915 22182313 1 18200051610742411151 23402539 116 18343294894454759868 23559900 14 18200306753865298512 249057 3 18410575102481927308 293599 30 18410008814705414032 3004659 81 18334575777044446184 335352 9 18409444803916293325 34934 24 18333726905852615330 4017518 198 17989208144735863702 4073 2 18336264665458962090 437815 12 17775289374538925112 474 4 18337947871558106017 484989 97 18119800555724728527 5265222 85 18197785599609287574 5486654 2 18410290285466609960 559249 180 18411981382100775654 56616090 46 18411700984849782430 59755656 215 18272371937051896212 59755656 520 18411694374631123029 6328613 192 18336267933439204132 6669772 16 18341334379561077190 7226269 152 18202849846222913400 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 15.7 3.22 0.93 33.98 2.02 0.08 -8 2.91 -5.11 -0.04 0.3 0.25 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1039.229 > <PUBCHEM_SHAPE_VOLUME> 273.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM042883: 11-nor-delta(9)-tetrahydrocannabinol-9-carboxylicacid
